種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | N#Cc3cc(Oc1c(F)ccc2c1c(nn2)C)cc(C#N)c3 |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12 |
SMILES | CACTVS | 3.341 | Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1 |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1 |
InChI | InChI | 1.03 | InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21) |
InChIKey | InChI | 1.03 | JYAHFMKZJRVTDT-UHFFFAOYSA-N |